piperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone

C22H29N3O3S — CID 20945495

IUPACpiperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone
SMILESCc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2c3ccccc3CC2C)c(C)n1C
InChIInChI=1S/C22H29N3O3S/c1-15-14-18-10-6-7-11-19(18)25(15)29(27,28)21-17(3)23(4)16(2)20(21)22(26)24-12-8-5-9-13-24/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3
InChIKeyPSMLSAFLKWMIHV-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.41
Rot. Bonds3

About piperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone

piperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone (PubChem CID 20945495) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is piperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone
PubChem CID20945495
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Namepiperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone
SMILESCc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2c3ccccc3CC2C)c(C)n1C
InChIInChI=1S/C22H29N3O3S/c1-15-14-18-10-6-7-11-19(18)25(15)29(27,28)21-17(3)23(4)16(2)20(21)22(26)24-12-8-5-9-13-24/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3
InChIKeyPSMLSAFLKWMIHV-UHFFFAOYSA-N
XLogP3.41
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone?
The IUPAC name of piperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone (CID 20945495) is piperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone?
The canonical SMILES for piperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone is Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2c3ccccc3CC2C)c(C)n1C.
What is the InChIKey of piperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone?
The InChIKey is PSMLSAFLKWMIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-15-14-18-10-6-7-11-19(18)25(15)29(27,28)21-17(3)23(4)16(2)20(21)22(26)24-12-8-5-9-13-24/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3.
What are the key properties of piperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone?
piperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone has a molecular weight of 415.56 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[1,2,5-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]pyrrol-3-yl]methanone is sourced from PubChem (CID 20945495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).